Two-dimensional carbon nitride is considered a very good battery electrode material owing to its uniform-size pores and the presence of nitrogen atoms. First-principles calculations were used to investigate the adsorption and storage of lithium and sodium on monolayer g-C₂N. The capacities of lithium and sodium ion batteries for monolayer g-C₂N are 596 (LiC₂N) and 276 (NaC₄N₂) mAh/g, respectively. The average Li binding energy reaches 2.39 eV relative to isolated Li atoms, which suggests that the lithium capacity achieved on g-C₂N might not be sustained during cycling. By varying the ratio of C to N atoms, it is found that the average Li binding energy is reduced to only 1.69 eV for C:N ~ 5:1, indicating a significant improvement in cycling performance while maintaining the reversible capacity. The mobility barrier energies to Li ion diffusion between two layers in bulk structures with AA and AB stacking sequences are 0.25 and 1.23 eV, respectively, indicating that high Li ion conductivity could be achieved in bulk g-C₂N with AA stacking. These calculations demonstrate that graphitic carbon nitride with uniform-size pores can be used as an electrode material with high capacity and high lithium mobility.

二维氮化碳由于其尺寸均匀的孔和氮原子的存在而被认为是一种非常好的电池电极材料。第一原理计算被用来研究吸附和锂和钠的单层GC的存储₂ N的锂和钠离子电池为单层GC的容量₂ N为596（LIC ₂ N）和276（NAC ₄ Ñ ₂） mAh / g。相对于孤立的Li原子，平均Li结合能达到2.39 eV，这表明在gC _2上实现的锂容量骑行期间N可能无法维持。通过改变C与N原子的比例，发现C：N〜5：1的平均Li结合能降至仅1.69 eV，这表明循环性能有了显着改善，同时保持了可逆容量。具有AA和AB堆叠顺序的块状结构中的两层之间的Li离子扩散的迁移势垒能量分别为0.25和1.23 eV，这表明在具有AA堆叠的块状gC ₂ N中可以实现高的Li离子电导率。这些计算表明，具有均匀尺寸的孔的石墨氮化碳可以用作具有高容量和高锂迁移率的电极材料。